(1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C18H18N2O6 — CID 135109292

IUPAC(1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(c1ccc(N2CCCC2=O)cc1)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H18N2O6/c21-13-2-1-7-20(13)12-5-3-11(4-6-12)14(22)19-9-17(15(23)24)8-18(17,10-19)16(25)26/h3-6H,1-2,7-10H2,(H,23,24)(H,25,26)/t17-,18+
InChIKeyMPHLXXKAKHDVCE-HDICACEKSA-N
MW358.35 g/mol
LogP0.81
Rot. Bonds4

About (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135109292) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135109292
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(c1ccc(N2CCCC2=O)cc1)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H18N2O6/c21-13-2-1-7-20(13)12-5-3-11(4-6-12)14(22)19-9-17(15(23)24)8-18(17,10-19)16(25)26/h3-6H,1-2,7-10H2,(H,23,24)(H,25,26)/t17-,18+
InChIKeyMPHLXXKAKHDVCE-HDICACEKSA-N
XLogP0.81
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-4-carboxylic acid
CID 119250901
1-[4-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 24610385
1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 134021429
1-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7446641
1-[4-(1,3-thiazolidine-3-carbonyl)phenyl]pyrrolidin-2-one
CID 29184328
1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]piperidin-2-one
CID 110882060
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 3680379
(4aS,8aS)-1-methyl-7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092488
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one
CID 9296296
1-[4-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7964634
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 42393004

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135109292) is (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is O=C(c1ccc(N2CCCC2=O)cc1)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is MPHLXXKAKHDVCE-HDICACEKSA-N. The full InChI is InChI=1S/C18H18N2O6/c21-13-2-1-7-20(13)12-5-3-11(4-6-12)14(22)19-9-17(15(23)24)8-18(17,10-19)16(25)26/h3-6H,1-2,7-10H2,(H,23,24)(H,25,26)/t17-,18+.
What are the key properties of (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135109292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).